methyl-[[(4R)-8-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-chromen-4-yl]methyl]carbamic acid

C17H19N3O3 — CID 174232163

IUPACmethyl-[[(4R)-8-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-chromen-4-yl]methyl]carbamic acid
SMILESCc1nccc(-c2cccc3c2OCC[C@H]3CN(C)C(=O)O)n1
InChIInChI=1S/C17H19N3O3/c1-11-18-8-6-15(19-11)14-5-3-4-13-12(7-9-23-16(13)14)10-20(2)17(21)22/h3-6,8,12H,7,9-10H2,1-2H3,(H,21,22)/t12-/m0/s1
InChIKeyVMZLDMHSOMXDSY-LBPRGKRZSA-N
MW313.36 g/mol
LogP2.93
Rot. Bonds3

About methyl-[[(4R)-8-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-chromen-4-yl]methyl]carbamic acid

methyl-[[(4R)-8-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-chromen-4-yl]methyl]carbamic acid (PubChem CID 174232163) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is methyl-[[(4R)-8-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-chromen-4-yl]methyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[[(4R)-8-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-chromen-4-yl]methyl]carbamic acid
PubChem CID174232163
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Namemethyl-[[(4R)-8-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-chromen-4-yl]methyl]carbamic acid
SMILESCc1nccc(-c2cccc3c2OCC[C@H]3CN(C)C(=O)O)n1
InChIInChI=1S/C17H19N3O3/c1-11-18-8-6-15(19-11)14-5-3-4-13-12(7-9-23-16(13)14)10-20(2)17(21)22/h3-6,8,12H,7,9-10H2,1-2H3,(H,21,22)/t12-/m0/s1
InChIKeyVMZLDMHSOMXDSY-LBPRGKRZSA-N
XLogP2.93
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl-[[(4R)-8-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-chromen-4-yl]methyl]carbamic acid?
The IUPAC name of methyl-[[(4R)-8-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-chromen-4-yl]methyl]carbamic acid (CID 174232163) is methyl-[[(4R)-8-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-chromen-4-yl]methyl]carbamic acid.
What is the SMILES notation for methyl-[[(4R)-8-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-chromen-4-yl]methyl]carbamic acid?
The canonical SMILES for methyl-[[(4R)-8-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-chromen-4-yl]methyl]carbamic acid is Cc1nccc(-c2cccc3c2OCC[C@H]3CN(C)C(=O)O)n1.
What is the InChIKey of methyl-[[(4R)-8-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-chromen-4-yl]methyl]carbamic acid?
The InChIKey is VMZLDMHSOMXDSY-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-11-18-8-6-15(19-11)14-5-3-4-13-12(7-9-23-16(13)14)10-20(2)17(21)22/h3-6,8,12H,7,9-10H2,1-2H3,(H,21,22)/t12-/m0/s1.
What are the key properties of methyl-[[(4R)-8-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-chromen-4-yl]methyl]carbamic acid?
methyl-[[(4R)-8-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-chromen-4-yl]methyl]carbamic acid has a molecular weight of 313.36 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[[(4R)-8-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-chromen-4-yl]methyl]carbamic acid is sourced from PubChem (CID 174232163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).